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Ammonia–Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies
Author(s) -
Bhunya Sourav,
Banerjee Ambar,
Tripathi Ravi,
Nair Nisanth N.,
Paul Ankan
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201303263
Subject(s) - ammonia borane , dehydrogenation , boron , density functional theory , borane , ammonia , molecular dynamics , chemistry , dynamics (music) , computational chemistry , organic chemistry , catalysis , physics , acoustics
Liberating H 2 : Static and dynamic density‐functional studies reveal that a metal‐free Brønsted acid triggered dehydrocoupling of ammonia–borane initiates through the protonation of a BH bond. This protonation leads to the formation of an intermediate containing a pentacoordinate boron centre and results in the loss of H 2 from the hypervalent boron centre (see figure).